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Ho(MgSn2)2

Alexandria ALEX

Alex-ID: agm005992012 · Space group: Cmmm (#65)

Basic Information

Formula
Ho(MgSn2)2
Alex-ID
agm005992012
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.53
ų
Cell a
4.4721
Å
Cell b
6.4412
Å
Cell c
6.4412
Å
α angle
90.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(MgSn2)2
Ho
1.00 · 14.3%
Mg
2.00 · 28.6%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-25.7105
eV
Raw total energy
-25.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

HoSn3 Mg2Sn

Computed at

2023-10-13 18:52:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992012).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005992012
data_agm005992012
_cell_length_a     4.47213
_cell_length_b     6.44123
_cell_length_c     6.44123
_cell_angle_alpha  90.79692
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.52838
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.78742 0.21258 1.00000
  Mg2 Mg 0.00000 0.21258 0.78742 1.00000
  Sn1 Sn 0.00000 0.74806 0.74806 1.00000
  Sn2 Sn 0.00000 0.25194 0.25194 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.00000 1.00000
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